3-(5-Chloro-2,4-dihydroxyphenyl)-N-(4-sulfamoylbenzyl)-1H-pyrazole-4-carboxamide | C17H15ClN4O5S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)RJG8
FormulaC17H15ClN4O5S
IUPAC InChI Key
OOHYJGNSESWEFT-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H15ClN4O5S/c18-13-5-11(14(23)6-15(13)24)16-12(8-21-22-16)17(25)20-7-9-1-3-10(4-2-9)28(19,26)27/h1-6,8,23-24H,7H2,(H,20,25)(H,21,22)(H2,19,26,27)
IUPAC Name
Common Name3-(5-Chloro-2,4-dihydroxyphenyl)-N-(4-sulfamoylbenzyl)-1H-pyrazole-4-carboxamide
Canonical SMILES (Daylight)
NS(=O)(=O)c1ccc(CNC(=O)c2c(c3cc(c(cc3O)O)Cl)n[nH]c2)cc1
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID330620
ChemSpider ID20120291
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Topology History

Processing Information

QM Processing Stage

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Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 2000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
Non-Bonded Interactions Bonds Rule Based:

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Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time19:58:58 (hh:mm:ss)

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